REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wp8_1_A DATA FIRST_RESID 143 DATA SEQUENCE NINKLKSSIE STNEAVVKLQ ETAEKTVYVL TALQXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXDISSQISS MNQSLQQSKD YIKEAQKILD TV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 143 N HA 0.000 nan 4.740 nan 0.000 0.220 143 N C 0.000 175.511 175.510 0.002 0.000 1.280 143 N CA 0.000 53.051 53.050 0.002 0.000 0.885 143 N CB 0.000 38.488 38.487 0.002 0.000 1.341 144 I N 1.795 122.366 120.570 0.001 0.000 2.286 144 I HA -0.041 4.152 4.170 0.039 0.000 0.245 144 I C 1.255 177.373 176.117 0.001 0.000 1.104 144 I CA 1.344 62.645 61.300 0.001 0.000 1.397 144 I CB -1.221 36.779 38.000 0.000 0.000 1.072 144 I HN 0.253 nan 8.210 nan 0.000 0.417 145 N N 0.938 119.639 118.700 0.002 0.000 2.166 145 N HA -0.245 4.519 4.740 0.039 0.000 0.186 145 N C 1.824 177.336 175.510 0.003 0.000 1.019 145 N CA 1.009 54.060 53.050 0.002 0.000 0.856 145 N CB -0.130 38.359 38.487 0.003 0.000 0.993 145 N HN 0.286 nan 8.380 nan 0.000 0.426 146 K N 1.476 121.879 120.400 0.004 0.000 2.032 146 K HA -0.093 4.251 4.320 0.039 0.000 0.209 146 K C 1.846 178.449 176.600 0.005 0.000 1.048 146 K CA 1.024 57.314 56.287 0.005 0.000 0.927 146 K CB -0.108 32.395 32.500 0.005 0.000 0.712 146 K HN 0.117 nan 8.250 nan 0.000 0.441 147 L N 0.633 121.858 121.223 0.003 0.000 2.056 147 L HA -0.178 4.185 4.340 0.039 0.000 0.207 147 L C 2.679 179.549 176.870 0.000 0.000 1.078 147 L CA 1.489 56.330 54.840 0.002 0.000 0.749 147 L CB -0.447 41.613 42.059 0.001 0.000 0.901 147 L HN 0.278 nan 8.230 nan 0.000 0.433 148 K N -0.322 120.077 120.400 -0.000 0.000 2.009 148 K HA -0.231 4.112 4.320 0.039 0.000 0.210 148 K C 2.394 178.993 176.600 -0.002 0.000 1.049 148 K CA 1.889 58.175 56.287 -0.003 0.000 0.929 148 K CB -0.154 32.344 32.500 -0.003 0.000 0.714 148 K HN 0.071 nan 8.250 nan 0.000 0.440 149 S N -0.118 115.584 115.700 0.003 0.000 2.370 149 S HA -0.160 4.333 4.470 0.039 0.000 0.226 149 S C 2.063 176.669 174.600 0.010 0.000 1.033 149 S CA 1.886 60.090 58.200 0.007 0.000 1.011 149 S CB -0.435 62.772 63.200 0.012 0.000 0.852 149 S HN 0.476 nan 8.310 nan 0.000 0.457 150 S N 0.656 116.361 115.700 0.009 0.000 2.355 150 S HA -0.043 4.450 4.470 0.039 0.000 0.222 150 S C 1.838 176.441 174.600 0.005 0.000 1.031 150 S CA 1.276 59.483 58.200 0.012 0.000 0.993 150 S CB -0.456 62.751 63.200 0.010 0.000 0.859 150 S HN 0.516 nan 8.310 nan 0.000 0.453 151 I N 1.879 122.447 120.570 -0.003 0.000 2.286 151 I HA -0.110 4.083 4.170 0.039 0.000 0.248 151 I C 2.432 178.533 176.117 -0.026 0.000 1.115 151 I CA 1.310 62.603 61.300 -0.012 0.000 1.392 151 I CB -1.664 36.329 38.000 -0.012 0.000 1.065 151 I HN 0.455 nan 8.210 nan 0.000 0.418 152 E N 0.765 120.949 120.200 -0.027 0.000 2.085 152 E HA -0.185 4.188 4.350 0.039 0.000 0.194 152 E C 2.315 178.865 176.600 -0.083 0.000 0.994 152 E CA 1.763 58.134 56.400 -0.050 0.000 0.801 152 E CB 0.022 29.702 29.700 -0.033 0.000 0.743 152 E HN 0.390 nan 8.360 nan 0.000 0.453 153 S N -0.048 115.629 115.700 -0.038 0.000 2.402 153 S HA -0.104 4.389 4.470 0.039 0.000 0.229 153 S C 2.044 176.619 174.600 -0.042 0.000 1.021 153 S CA 1.197 59.385 58.200 -0.019 0.000 0.974 153 S CB -0.174 63.078 63.200 0.086 0.000 0.800 153 S HN 0.277 nan 8.310 nan 0.000 0.484 154 T N 2.940 117.479 114.554 -0.026 0.000 2.777 154 T HA -0.052 4.322 4.350 0.039 0.000 0.266 154 T C 1.734 176.399 174.700 -0.058 0.000 1.040 154 T CA 1.118 63.206 62.100 -0.020 0.000 1.141 154 T CB -0.387 68.474 68.868 -0.012 0.000 0.868 154 T HN 0.308 nan 8.240 nan 0.000 0.444 155 N N 1.134 119.783 118.700 -0.084 0.000 2.120 155 N HA -0.071 4.692 4.740 0.039 0.000 0.188 155 N C 1.936 177.345 175.510 -0.168 0.000 1.024 155 N CA 0.870 53.859 53.050 -0.101 0.000 0.852 155 N CB -0.284 38.150 38.487 -0.088 0.000 1.003 155 N HN 0.391 nan 8.380 nan 0.000 0.424 156 E N 0.964 120.976 120.200 -0.313 0.000 2.110 156 E HA -0.061 4.313 4.350 0.039 0.000 0.193 156 E C 1.881 178.262 176.600 -0.364 0.000 0.988 156 E CA 0.748 56.809 56.400 -0.565 0.000 0.804 156 E CB -0.246 28.614 29.700 -1.401 0.000 0.745 156 E HN 0.326 nan 8.360 nan 0.000 0.458 157 A N 1.019 123.731 122.820 -0.180 0.000 1.940 157 A HA -0.149 4.195 4.320 0.039 0.000 0.219 157 A C 2.594 180.187 177.584 0.015 0.000 1.176 157 A CA 1.466 53.529 52.037 0.044 0.000 0.631 157 A CB -0.608 18.439 19.000 0.078 0.000 0.814 157 A HN 0.138 nan 8.150 nan 0.000 0.446 158 V N -0.551 119.346 119.914 -0.027 0.000 2.358 158 V HA -0.196 3.948 4.120 0.039 0.000 0.246 158 V C 2.541 178.625 176.094 -0.017 0.000 1.047 158 V CA 1.793 64.083 62.300 -0.017 0.000 1.035 158 V CB -0.676 31.131 31.823 -0.027 0.000 0.658 158 V HN 0.367 nan 8.190 nan 0.000 0.452 159 V N -0.334 119.555 119.914 -0.041 0.000 2.343 159 V HA -0.211 3.932 4.120 0.039 0.000 0.247 159 V C 2.612 178.711 176.094 0.008 0.000 1.051 159 V CA 1.646 63.929 62.300 -0.028 0.000 1.036 159 V CB -0.652 31.135 31.823 -0.059 0.000 0.654 159 V HN 0.439 nan 8.190 nan 0.000 0.451 160 K N -0.195 120.224 120.400 0.032 0.000 2.147 160 K HA -0.026 4.317 4.320 0.039 0.000 0.205 160 K C 2.009 178.642 176.600 0.055 0.000 1.049 160 K CA 1.188 57.520 56.287 0.076 0.000 0.936 160 K CB -0.513 32.078 32.500 0.152 0.000 0.722 160 K HN 0.397 nan 8.250 nan 0.000 0.446 161 L N 0.775 122.022 121.223 0.040 0.000 2.109 161 L HA -0.164 4.199 4.340 0.039 0.000 0.207 161 L C 2.462 179.345 176.870 0.021 0.000 1.086 161 L CA 1.008 55.866 54.840 0.029 0.000 0.760 161 L CB -0.212 41.860 42.059 0.021 0.000 0.910 161 L HN 0.218 nan 8.230 nan 0.000 0.437 162 Q N -0.237 119.572 119.800 0.015 0.000 2.079 162 Q HA -0.228 4.136 4.340 0.039 0.000 0.200 162 Q C 2.018 178.031 176.000 0.021 0.000 0.974 162 Q CA 1.457 57.266 55.803 0.010 0.000 0.840 162 Q CB -0.101 28.638 28.738 0.003 0.000 0.898 162 Q HN 0.513 nan 8.270 nan 0.000 0.430 163 E N 0.003 120.223 120.200 0.033 0.000 2.110 163 E HA -0.146 4.227 4.350 0.039 0.000 0.193 163 E C 1.960 178.594 176.600 0.056 0.000 0.988 163 E CA 1.488 57.918 56.400 0.050 0.000 0.804 163 E CB 0.046 29.778 29.700 0.054 0.000 0.745 163 E HN 0.311 nan 8.360 nan 0.000 0.458 164 T N 0.695 115.276 114.554 0.046 0.000 2.777 164 T HA -0.100 4.273 4.350 0.039 0.000 0.266 164 T C 2.004 176.726 174.700 0.036 0.000 1.040 164 T CA 1.090 63.217 62.100 0.044 0.000 1.141 164 T CB -0.171 68.719 68.868 0.037 0.000 0.868 164 T HN 0.229 nan 8.240 nan 0.000 0.444 165 A N 2.228 125.060 122.820 0.019 0.000 1.972 165 A HA -0.166 4.178 4.320 0.039 0.000 0.219 165 A C 2.217 179.787 177.584 -0.023 0.000 1.169 165 A CA 1.760 53.796 52.037 -0.002 0.000 0.635 165 A CB -0.532 18.462 19.000 -0.011 0.000 0.810 165 A HN 0.785 nan 8.150 nan 0.000 0.446 166 E N 0.229 120.423 120.200 -0.010 0.000 2.152 166 E HA -0.181 4.192 4.350 0.039 0.000 0.192 166 E C 1.714 178.302 176.600 -0.021 0.000 0.983 166 E CA 1.237 57.596 56.400 -0.068 0.000 0.818 166 E CB -0.298 29.409 29.700 0.013 0.000 0.758 166 E HN 0.595 nan 8.360 nan 0.000 0.467 167 K N 0.683 121.174 120.400 0.151 0.000 2.148 167 K HA -0.026 4.318 4.320 0.039 0.000 0.204 167 K C 2.216 178.906 176.600 0.149 0.000 1.050 167 K CA 1.627 58.078 56.287 0.272 0.000 0.942 167 K CB -0.099 32.498 32.500 0.163 0.000 0.724 167 K HN 0.082 nan 8.250 nan 0.000 0.446 168 T N 1.046 115.630 114.554 0.050 0.000 2.684 168 T HA -0.129 4.244 4.350 0.039 0.000 0.267 168 T C 2.003 176.695 174.700 -0.014 0.000 1.036 168 T CA 1.308 63.420 62.100 0.020 0.000 1.148 168 T CB -0.254 68.613 68.868 -0.001 0.000 0.863 168 T HN -0.058 nan 8.240 nan 0.000 0.436 169 V N 0.332 120.187 119.914 -0.098 0.000 2.332 169 V HA -0.214 3.930 4.120 0.039 0.000 0.248 169 V C 2.052 178.058 176.094 -0.146 0.000 1.055 169 V CA 1.625 63.823 62.300 -0.170 0.000 1.038 169 V CB -0.831 30.808 31.823 -0.307 0.000 0.651 169 V HN 0.581 nan 8.190 nan 0.000 0.450 170 Y N -0.452 119.850 120.300 0.003 0.000 2.145 170 Y HA -0.202 4.352 4.550 0.006 0.000 0.286 170 Y C 2.519 178.421 175.900 0.003 0.000 1.145 170 Y CA 1.605 59.706 58.100 0.003 0.000 1.148 170 Y CB -0.481 37.981 38.460 0.003 0.000 0.981 170 Y HN 0.041 nan 8.280 nan 0.000 0.507 171 V N 0.293 120.304 119.914 0.162 0.000 2.427 171 V HA -0.289 3.855 4.120 0.039 0.000 0.248 171 V C 2.164 178.291 176.094 0.055 0.000 1.051 171 V CA 1.559 63.913 62.300 0.091 0.000 1.048 171 V CB -0.684 31.179 31.823 0.068 0.000 0.666 171 V HN 0.413 nan 8.190 nan 0.000 0.456 172 L N -0.465 120.779 121.223 0.035 0.000 2.093 172 L HA -0.152 4.211 4.340 0.039 0.000 0.208 172 L C 2.629 179.510 176.870 0.019 0.000 1.085 172 L CA 1.779 56.629 54.840 0.017 0.000 0.755 172 L CB -1.016 41.042 42.059 -0.001 0.000 0.904 172 L HN 0.349 nan 8.230 nan 0.000 0.435 173 T N 0.118 114.688 114.554 0.025 0.000 2.643 173 T HA -0.206 4.167 4.350 0.039 0.000 0.264 173 T C 2.069 176.793 174.700 0.039 0.000 1.045 173 T CA 1.459 63.577 62.100 0.030 0.000 1.155 173 T CB -0.329 68.568 68.868 0.048 0.000 0.863 173 T HN 0.446 nan 8.240 nan 0.000 0.420 174 A N 1.681 124.535 122.820 0.057 0.000 1.884 174 A HA -0.092 4.251 4.320 0.039 0.000 0.219 174 A C 1.777 179.379 177.584 0.030 0.000 1.197 174 A CA 1.389 53.454 52.037 0.046 0.000 0.637 174 A CB -1.235 17.796 19.000 0.052 0.000 0.827 174 A HN 0.550 nan 8.150 nan 0.000 0.450 175 L N -0.215 121.024 121.223 0.027 0.000 4.052 175 L HA -0.064 4.299 4.340 0.039 0.000 0.269 175 L C 0.344 177.223 176.870 0.015 0.000 1.360 175 L CA 0.342 55.194 54.840 0.019 0.000 1.006 175 L CB -1.216 40.853 42.059 0.017 0.000 1.461 175 L HN 0.574 nan 8.230 nan 0.000 0.407 456 I N 1.621 122.193 120.570 0.004 0.000 2.286 456 I HA -0.166 4.027 4.170 0.039 0.000 0.248 456 I C 2.128 178.253 176.117 0.012 0.000 1.115 456 I CA 1.571 62.879 61.300 0.014 0.000 1.392 456 I CB -0.105 37.906 38.000 0.017 0.000 1.065 456 I HN 0.008 nan 8.210 nan 0.000 0.418 457 S N 0.234 115.939 115.700 0.007 0.000 2.402 457 S HA -0.129 4.364 4.470 0.039 0.000 0.229 457 S C 2.091 176.694 174.600 0.004 0.000 1.021 457 S CA 1.500 59.704 58.200 0.006 0.000 0.974 457 S CB -0.185 63.017 63.200 0.003 0.000 0.800 457 S HN 0.610 nan 8.310 nan 0.000 0.484 458 S N 0.754 116.454 115.700 -0.000 0.000 2.470 458 S HA 0.051 4.545 4.470 0.039 0.000 0.225 458 S C 1.666 176.265 174.600 -0.001 0.000 1.006 458 S CA 0.185 58.383 58.200 -0.004 0.000 0.934 458 S CB -0.154 63.040 63.200 -0.011 0.000 0.778 458 S HN 0.250 nan 8.310 nan 0.000 0.517 459 Q N 1.313 121.116 119.800 0.004 0.000 2.137 459 Q HA 0.262 4.625 4.340 0.039 0.000 0.198 459 Q C 2.205 178.220 176.000 0.026 0.000 0.960 459 Q CA 0.902 56.714 55.803 0.015 0.000 0.847 459 Q CB -0.526 28.229 28.738 0.029 0.000 0.915 459 Q HN 0.605 nan 8.270 nan 0.000 0.448 460 I N 0.423 121.006 120.570 0.022 0.000 2.252 460 I HA -0.229 3.964 4.170 0.039 0.000 0.245 460 I C 2.081 178.208 176.117 0.017 0.000 1.102 460 I CA 0.886 62.199 61.300 0.021 0.000 1.385 460 I CB -0.182 37.828 38.000 0.016 0.000 1.064 460 I HN 0.048 nan 8.210 nan 0.000 0.414 461 S N -0.020 115.687 115.700 0.011 0.000 2.382 461 S HA -0.187 4.306 4.470 0.039 0.000 0.228 461 S C 2.177 176.783 174.600 0.011 0.000 1.027 461 S CA 1.672 59.877 58.200 0.009 0.000 0.991 461 S CB -0.221 62.981 63.200 0.004 0.000 0.823 461 S HN 0.447 nan 8.310 nan 0.000 0.469 462 S N 1.371 117.079 115.700 0.013 0.000 2.356 462 S HA -0.071 4.422 4.470 0.039 0.000 0.223 462 S C 1.945 176.561 174.600 0.026 0.000 1.032 462 S CA 1.202 59.413 58.200 0.017 0.000 1.005 462 S CB -0.373 62.838 63.200 0.017 0.000 0.867 462 S HN 0.447 nan 8.310 nan 0.000 0.449 463 M N 1.356 120.974 119.600 0.031 0.000 2.106 463 M HA -0.143 4.360 4.480 0.039 0.000 0.259 463 M C 2.121 178.437 176.300 0.026 0.000 1.068 463 M CA 1.441 56.761 55.300 0.034 0.000 1.100 463 M CB -0.805 31.816 32.600 0.034 0.000 1.351 463 M HN 0.336 nan 8.290 nan 0.000 0.404 464 N N 0.335 119.046 118.700 0.019 0.000 2.104 464 N HA -0.200 4.563 4.740 0.039 0.000 0.190 464 N C 1.733 177.250 175.510 0.012 0.000 1.024 464 N CA 1.517 54.575 53.050 0.014 0.000 0.853 464 N CB -0.329 38.163 38.487 0.009 0.000 1.008 464 N HN 0.363 nan 8.380 nan 0.000 0.424 465 Q N 1.143 120.951 119.800 0.012 0.000 1.993 465 Q HA -0.095 4.269 4.340 0.039 0.000 0.202 465 Q C 2.051 178.061 176.000 0.017 0.000 0.984 465 Q CA 2.509 58.317 55.803 0.010 0.000 0.837 465 Q CB -0.523 28.221 28.738 0.010 0.000 0.902 465 Q HN 0.406 nan 8.270 nan 0.000 0.423 466 S N -0.321 115.396 115.700 0.030 0.000 2.419 466 S HA -0.134 4.359 4.470 0.039 0.000 0.233 466 S C 1.826 176.455 174.600 0.047 0.000 1.016 466 S CA 1.079 59.306 58.200 0.046 0.000 0.974 466 S CB -0.489 62.742 63.200 0.053 0.000 0.786 466 S HN 0.421 nan 8.310 nan 0.000 0.492 467 L N 1.432 122.676 121.223 0.034 0.000 2.072 467 L HA 0.118 4.482 4.340 0.039 0.000 0.205 467 L C 2.624 179.509 176.870 0.024 0.000 1.079 467 L CA 1.906 56.765 54.840 0.032 0.000 0.752 467 L CB -1.169 40.905 42.059 0.024 0.000 0.906 467 L HN 0.310 nan 8.230 nan 0.000 0.436 468 Q N -0.399 119.407 119.800 0.010 0.000 2.119 468 Q HA -0.207 4.156 4.340 0.039 0.000 0.201 468 Q C 2.209 178.195 176.000 -0.024 0.000 0.972 468 Q CA 1.825 57.624 55.803 -0.007 0.000 0.847 468 Q CB -0.205 28.523 28.738 -0.015 0.000 0.903 468 Q HN 0.668 nan 8.270 nan 0.000 0.433 469 Q N -0.900 118.888 119.800 -0.020 0.000 2.084 469 Q HA -0.140 4.224 4.340 0.039 0.000 0.202 469 Q C 2.185 178.200 176.000 0.025 0.000 0.978 469 Q CA 1.433 57.196 55.803 -0.066 0.000 0.844 469 Q CB -0.292 28.441 28.738 -0.009 0.000 0.898 469 Q HN 0.368 nan 8.270 nan 0.000 0.426 470 S N 0.707 116.477 115.700 0.117 0.000 2.359 470 S HA -0.207 4.286 4.470 0.039 0.000 0.224 470 S C 1.760 176.430 174.600 0.118 0.000 1.035 470 S CA 1.511 59.812 58.200 0.169 0.000 1.018 470 S CB 0.007 63.268 63.200 0.102 0.000 0.876 470 S HN 0.232 nan 8.310 nan 0.000 0.448 471 K N 0.462 120.893 120.400 0.053 0.000 2.057 471 K HA -0.095 4.248 4.320 0.039 0.000 0.207 471 K C 1.866 178.475 176.600 0.014 0.000 1.049 471 K CA 1.621 57.927 56.287 0.031 0.000 0.931 471 K CB -0.259 32.248 32.500 0.012 0.000 0.714 471 K HN 0.359 nan 8.250 nan 0.000 0.440 472 D N 0.016 120.393 120.400 -0.038 0.000 2.117 472 D HA -0.154 4.509 4.640 0.039 0.000 0.197 472 D C 1.804 178.064 176.300 -0.067 0.000 0.987 472 D CA 1.308 55.249 54.000 -0.099 0.000 0.829 472 D CB -0.281 40.389 40.800 -0.215 0.000 0.961 472 D HN 0.294 nan 8.370 nan 0.000 0.460 473 Y N -0.019 120.283 120.300 0.003 0.000 2.200 473 Y HA -0.130 4.440 4.550 0.033 0.000 0.290 473 Y C 2.318 178.219 175.900 0.002 0.000 1.137 473 Y CA 0.037 58.138 58.100 0.003 0.000 1.163 473 Y CB -0.007 38.455 38.460 0.003 0.000 0.988 473 Y HN -0.077 nan 8.280 nan 0.000 0.518 474 I N 0.433 121.101 120.570 0.163 0.000 2.315 474 I HA -0.249 3.945 4.170 0.039 0.000 0.248 474 I C 2.019 178.174 176.117 0.063 0.000 1.117 474 I CA 1.467 62.822 61.300 0.092 0.000 1.404 474 I CB -0.373 37.666 38.000 0.064 0.000 1.071 474 I HN -0.039 nan 8.210 nan 0.000 0.419 475 K N 0.205 120.634 120.400 0.048 0.000 2.103 475 K HA -0.225 4.118 4.320 0.039 0.000 0.207 475 K C 2.081 178.701 176.600 0.033 0.000 1.048 475 K CA 1.426 57.730 56.287 0.029 0.000 0.930 475 K CB -0.415 32.092 32.500 0.012 0.000 0.716 475 K HN 0.362 nan 8.250 nan 0.000 0.444 476 E N 0.956 121.185 120.200 0.048 0.000 2.072 476 E HA -0.091 4.283 4.350 0.039 0.000 0.191 476 E C 1.784 178.416 176.600 0.054 0.000 0.985 476 E CA 1.474 57.906 56.400 0.052 0.000 0.801 476 E CB -0.232 29.516 29.700 0.080 0.000 0.750 476 E HN 0.213 nan 8.360 nan 0.000 0.452 477 A N 0.453 123.312 122.820 0.066 0.000 1.908 477 A HA -0.280 4.064 4.320 0.039 0.000 0.218 477 A C 2.164 179.767 177.584 0.031 0.000 1.181 477 A CA 1.970 54.035 52.037 0.046 0.000 0.627 477 A CB -0.673 18.353 19.000 0.044 0.000 0.818 477 A HN 0.410 nan 8.150 nan 0.000 0.445 478 Q N -0.805 119.013 119.800 0.029 0.000 2.119 478 Q HA -0.160 4.204 4.340 0.039 0.000 0.201 478 Q C 2.186 178.196 176.000 0.017 0.000 0.972 478 Q CA 1.572 57.387 55.803 0.020 0.000 0.847 478 Q CB -0.187 28.562 28.738 0.019 0.000 0.903 478 Q HN 0.724 nan 8.270 nan 0.000 0.433 479 K N 1.054 121.465 120.400 0.019 0.000 2.032 479 K HA -0.159 4.184 4.320 0.039 0.000 0.209 479 K C 1.955 178.564 176.600 0.015 0.000 1.048 479 K CA 1.191 57.487 56.287 0.015 0.000 0.927 479 K CB -0.047 32.462 32.500 0.015 0.000 0.712 479 K HN 0.132 nan 8.250 nan 0.000 0.441 480 I N 0.767 121.348 120.570 0.018 0.000 2.163 480 I HA -0.271 3.923 4.170 0.039 0.000 0.240 480 I C 2.303 178.428 176.117 0.013 0.000 1.081 480 I CA 0.580 61.890 61.300 0.016 0.000 1.353 480 I CB -0.274 37.738 38.000 0.020 0.000 1.054 480 I HN 0.215 nan 8.210 nan 0.000 0.407 481 L N 0.876 122.106 121.223 0.013 0.000 2.081 481 L HA -0.304 4.060 4.340 0.039 0.000 0.212 481 L C 2.032 178.907 176.870 0.008 0.000 1.080 481 L CA 1.981 56.827 54.840 0.010 0.000 0.754 481 L CB -0.888 41.177 42.059 0.010 0.000 0.893 481 L HN 0.249 nan 8.230 nan 0.000 0.433 482 D N -1.392 119.013 120.400 0.009 0.000 2.263 482 D HA -0.148 4.515 4.640 0.039 0.000 0.208 482 D C 1.721 178.025 176.300 0.006 0.000 0.971 482 D CA 1.568 55.572 54.000 0.007 0.000 0.867 482 D CB 0.234 41.038 40.800 0.007 0.000 0.929 482 D HN 0.436 nan 8.370 nan 0.000 0.492 483 T N 0.173 114.731 114.554 0.007 0.000 3.035 483 T HA 0.001 4.375 4.350 0.039 0.000 0.268 483 T C 1.266 175.969 174.700 0.005 0.000 1.109 483 T CA -0.050 62.054 62.100 0.006 0.000 1.119 483 T CB 0.436 69.308 68.868 0.007 0.000 0.900 483 T HN -0.098 nan 8.240 nan 0.000 0.503 484 V N 0.000 119.917 119.914 0.005 0.000 2.409 484 V HA 0.000 4.143 4.120 0.039 0.000 0.244 484 V CA 0.000 62.303 62.300 0.004 0.000 1.235 484 V CB 0.000 31.825 31.823 0.004 0.000 1.184 484 V HN 0.000 nan 8.190 nan 0.000 0.556